K3Al7S12
Alexandria ALEXAlex-ID: agm008201798 · Space group: P2_1 (#4)
Basic Information
Formula
K3Al7S12
Alex-ID
agm008201798
Elements
3
Sites
44
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
1,122.64
ų
Cell a
9.1546
Å
Cell b
12.7571
Å
Cell c
9.6580
Å
α angle
90.00
°
β angle
95.55
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Al7S12
K
6.00 · 13.6%
Al
14.00 · 31.8%
S
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5762
eV/atom
Corrected total energy
-227.4606
eV
Raw total energy
-211.5376
eV
Electronic Structure
Indirect band gap
3.2529
eV
Direct band gap
3.2632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C12_14_spg4
Decomposition
K3Al7S12
Computed at
2025-02-26 17:11:28
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008201798).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008201798
data_agm008201798
_cell_length_a 9.15460
_cell_length_b 12.75708
_cell_length_c 9.65802
_cell_angle_alpha 90.00000
_cell_angle_beta 95.54770
_cell_angle_gamma 90.00000
_cell_volume 1122.63840
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.54200 0.73716 0.50388 1.00000
K2 K 0.45800 0.23716 0.49612 1.00000
K3 K 0.60461 0.98658 0.76023 1.00000
K4 K 0.39539 0.48658 0.23977 1.00000
K5 K 0.11258 0.97722 0.84308 1.00000
K6 K 0.88742 0.47722 0.15692 1.00000
Al1 Al 0.53368 0.71892 0.96102 1.00000
Al2 Al 0.46632 0.21892 0.03898 1.00000
Al3 Al 0.79457 0.23587 0.81804 1.00000
Al4 Al 0.20543 0.73587 0.18196 1.00000
Al5 Al 0.19840 0.62824 0.81146 1.00000
Al6 Al 0.80160 0.12824 0.18854 1.00000
Al7 Al 0.98606 0.22905 0.52934 1.00000
Al8 Al 0.01394 0.72905 0.47066 1.00000
Al9 Al 0.17532 0.33117 0.83084 1.00000
Al10 Al 0.82468 0.83117 0.16916 1.00000
Al11 Al 0.52425 0.46213 0.79924 1.00000
Al12 Al 0.47575 0.96213 0.20076 1.00000
Al13 Al 0.87362 0.47866 0.63471 1.00000
Al14 Al 0.12638 0.97866 0.36529 1.00000
S1 S 0.41720 0.04705 0.00247 1.00000
S2 S 0.74361 0.80594 0.94642 1.00000
S3 S 0.81680 0.69546 0.31685 1.00000
S4 S 0.18320 0.19546 0.68315 1.00000
S5 S 0.25639 0.30594 0.05358 1.00000
S6 S 0.93283 0.38747 0.84266 1.00000
S7 S 0.02755 0.14605 0.32163 1.00000
S8 S 0.97245 0.64605 0.67837 1.00000
S9 S 0.21861 0.66343 0.39322 1.00000
S10 S 0.78139 0.16343 0.60678 1.00000
S11 S 0.97311 0.39808 0.46251 1.00000
S12 S 0.02689 0.89808 0.53749 1.00000
S13 S 0.14080 0.60903 0.03049 1.00000
S14 S 0.85920 0.10903 0.96951 1.00000
S15 S 0.63644 0.25523 0.21850 1.00000
S16 S 0.36356 0.75523 0.78150 1.00000
S17 S 0.27899 0.47204 0.72374 1.00000
S18 S 0.72101 0.97204 0.27626 1.00000
S19 S 0.55443 0.28283 0.83562 1.00000
S20 S 0.44557 0.78283 0.16438 1.00000
S21 S 0.62678 0.49456 0.60018 1.00000
S22 S 0.37322 0.99456 0.39982 1.00000
S23 S 0.06717 0.88747 0.15734 1.00000
S24 S 0.58280 0.54705 0.99753 1.00000
